6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane

C27H40O3 — CID 143266144

IUPAC6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane
SMILESC=C/C=C(C)\C=C/CC1CCCC(C)CO1.Cc1ccc(C2OCC(C)CO2)cc1
InChIInChI=1S/C15H24O.C12H16O2/c1-4-7-13(2)8-5-10-15-11-6-9-14(3)12-16-15;1-9-3-5-11(6-4-9)12-13-7-10(2)8-14-12/h4-5,7-8,14-15H,1,6,9-12H2,2-3H3;3-6,10,12H,7-8H2,1-2H3/b8-5-,13-7-;
InChIKeyRDTDAGMMTDYHLS-OHSOMNBQSA-N
MW412.61 g/mol
LogP6.95
Rot. Bonds5

About 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane

6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane (PubChem CID 143266144) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane
PubChem CID143266144
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane
SMILESC=C/C=C(C)\C=C/CC1CCCC(C)CO1.Cc1ccc(C2OCC(C)CO2)cc1
InChIInChI=1S/C15H24O.C12H16O2/c1-4-7-13(2)8-5-10-15-11-6-9-14(3)12-16-15;1-9-3-5-11(6-4-9)12-13-7-10(2)8-14-12/h4-5,7-8,14-15H,1,6,9-12H2,2-3H3;3-6,10,12H,7-8H2,1-2H3/b8-5-,13-7-;
InChIKeyRDTDAGMMTDYHLS-OHSOMNBQSA-N
XLogP6.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane?
The IUPAC name of 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane (CID 143266144) is 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane.
What is the SMILES notation for 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane?
The canonical SMILES for 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane is C=C/C=C(C)\C=C/CC1CCCC(C)CO1.Cc1ccc(C2OCC(C)CO2)cc1.
What is the InChIKey of 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane?
The InChIKey is RDTDAGMMTDYHLS-OHSOMNBQSA-N. The full InChI is InChI=1S/C15H24O.C12H16O2/c1-4-7-13(2)8-5-10-15-11-6-9-14(3)12-16-15;1-9-3-5-11(6-4-9)12-13-7-10(2)8-14-12/h4-5,7-8,14-15H,1,6,9-12H2,2-3H3;3-6,10,12H,7-8H2,1-2H3/b8-5-,13-7-;.
What are the key properties of 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane?
6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane has a molecular weight of 412.61 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]oxepane;5-methyl-2-(4-methylphenyl)-1,3-dioxane is sourced from PubChem (CID 143266144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).